3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one

C26H33BrN2O4 — CID 23029444

IUPAC3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCOC(C)Oc1ccc(Br)c(CC2CCN(CCC3CN(Cc4ccccc4)C(=O)O3)C2)c1
InChIInChI=1S/C26H33BrN2O4/c1-19(31-2)32-23-8-9-25(27)22(15-23)14-21-10-12-28(16-21)13-11-24-18-29(26(30)33-24)17-20-6-4-3-5-7-20/h3-9,15,19,21,24H,10-14,16-18H2,1-2H3
InChIKeyQSFKACKIOJGOOT-UHFFFAOYSA-N
MW517.46 g/mol
LogP5.10
Rot. Bonds10

About 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one

3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 23029444) has the molecular formula C26H33BrN2O4 and a molecular weight of 517.46 g/mol. Its IUPAC name is 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID23029444
Molecular FormulaC26H33BrN2O4
Molecular Weight517.46 g/mol
Exact Mass516.16
IUPAC Name3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCOC(C)Oc1ccc(Br)c(CC2CCN(CCC3CN(Cc4ccccc4)C(=O)O3)C2)c1
InChIInChI=1S/C26H33BrN2O4/c1-19(31-2)32-23-8-9-25(27)22(15-23)14-21-10-12-28(16-21)13-11-24-18-29(26(30)33-24)17-20-6-4-3-5-7-20/h3-9,15,19,21,24H,10-14,16-18H2,1-2H3
InChIKeyQSFKACKIOJGOOT-UHFFFAOYSA-N
XLogP5.10
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 23028952
3-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1,3-dihydroindol-2-one
CID 23028927
3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029979
1-benzyl-4-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23029094
1-benzyl-4-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-diazinan-2-one
CID 23029323
4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one
CID 23029817
3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]-N,N-dimethylpiperidine-1-carboxamide
CID 23028941
methyl 3-[2-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 23029502
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(4-methoxycyclohexyl)ethyl]piperidine
CID 23029026
4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]-1-[2-(2-chlorophenyl)ethyl]piperidine
CID 12968882
4-[3-[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-1-yl]propyl]piperidine-1-carboxamide
CID 23030147
1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 23028959

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 23029444) is 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one is COC(C)Oc1ccc(Br)c(CC2CCN(CCC3CN(Cc4ccccc4)C(=O)O3)C2)c1.
What is the InChIKey of 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is QSFKACKIOJGOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O4/c1-19(31-2)32-23-8-9-25(27)22(15-23)14-21-10-12-28(16-21)13-11-24-18-29(26(30)33-24)17-20-6-4-3-5-7-20/h3-9,15,19,21,24H,10-14,16-18H2,1-2H3.
What are the key properties of 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one?
3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 517.46 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[2-[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23029444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).